Search results for "Polyols"

showing 2 items of 2 documents

NAOs and vdW‐DF for simulating co‐adsorption of water and polyols on metal surfaces

2015

The computational approach employed in this study is based on the combined use of numerical atomic orbitals (NAOs), which are recognized as highly efficient basis sets, and different parameterization of vdW-DF exchange-correlation functionals, namely DRSLL and KBM as implemented in the SIESTA code.

Settore CHIM/03 - Chimica Generale E InorganicaPolyols metal surface DFT
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From Mannose to Small Amphiphilic Polyol: Perfect Linearity Leads To Spontaneous Aggregation

2016

Terminally unsaturated and diastereochemically pure polyol derived from d-mannose shows spontaneous aggregation behavior in water solution. In order to study and clarify this unforeseen phenomenon, a conformational study based on NMR spectroscopy combined with ab initio structure analysis using the COSMO-solvation model was pursued. The results, together with X-ray diffraction studies, suggest a low energy linear conformation for this particular substrate both in solid states and in solution. For such small-sized acyclic carbohydrate derivatives, the linear conformation appears to be a key prerequisite for the unusual molecular self-assembly reported herein. peerReviewed

X ray diffractionAb initioMannosed-mannose010402 general chemistry01 natural sciencesspontaneous aggregationchemistry.chemical_compoundPolyolAmphiphileGeneral Materials Scienceta116Nuclear magnetic resonance spectroscopychemistry.chemical_classificationpolyolsta114010405 organic chemistryChemistrySubstrate (chemistry)General ChemistryNuclear magnetic resonance spectroscopySelf assemblyCondensed Matter Physics0104 chemical sciencesCrystallographyX-ray crystallographySelf-assemblyCrystal Growth & Design
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